The bonding characteristics of the Cu(111)/WC(0001) interface: An insight from first-principle calculations

A detailed theoretical investigation of the interface binding characteristics of Cu(111)/WC(0001) interfaces is studied by first-principles method. The calculation results of the physical properties of Cu and W verify the reliability of our calculation settings. The surface energy calculation results show that the surface of W-termination WC(0001) is the most stable of the two WC(0001) surfaces. The adhesion work of eight W(C)-terminated Cu(111)/WC(0001) interfaces and the interface energy and electronic structures of six stable structures are studied. The results show that bridge site stack interface can be transformed into fcc site stack interface. Among all interface structures, the C-fcc-Cu has the maximum interface adhesion work, while W-hcp-Cu has the minimum interface energy. Analysis of electronic structure reveals that the dominant interfacial bonding is the Cu–W covalent bond and Cu–C covalent bond for the W-termination and C-termination Cu(111)/WC(0001) interface, respectively. •The Cu(111)/WC(0001) interface models with eight configurations were investigated using DFT.•C-terminal interfaces are generally more favorable in terms of bonding strength.•The bridge site stack interface structure is unstable.•The interface energy of W-terminated interfaces is usually less than that of C-terminated interfaces.•W-terminated and C-terminated interfaces exhibit weak metallic bond and strong ionic bond features, respectively.